Studies of 2D Bulk and Nanoribbon Band Structures in MoxW1-xS2Alloy System Using Full sp3d5Tight-Binding Model

A full sp(3)d(5)tight-binding model (TBM) is used to calculate the band structure of Mo(x)W(1-x)S(2)alloy monolayers and armchair nanoribbons. First, the parameters required for the alloy system are extracted from density functional theory. Then, TBM is used to enable a larger computational domain for the alloy system. Herein, the electronic properties of Mo(x)W(1-x)S(2)alloys, such as the band structure, bandgap, and density-of-states effective mass, are determined computationally. These properties could be useful in the design of future devices.

Automated summary

A full sp(3)d(5) tight-binding model is used to calculate the band structure of Mo(x)W(1-x)S(2) alloy monolayers and nanoribbons, with parameters extracted from density functional theory. The electronic properties of Mo(x)W(1-x)S(2) alloys, including band structure, bandgap, and density-of-states effective mass, are computationally determined for potential use in future device design.